3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

C17H25NO3S2 — CID 121191360

IUPAC3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCC1CCCC1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H25NO3S2/c19-17(8-7-14-4-1-2-5-14)18-10-9-16(15-6-3-12-22-15)23(20,21)13-11-18/h3,6,12,14,16H,1-2,4-5,7-11,13H2
InChIKeyDUUVLDBVHJLGBS-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.41
Rot. Bonds4

About 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 121191360) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID121191360
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Name3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CCC1CCCC1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H25NO3S2/c19-17(8-7-14-4-1-2-5-14)18-10-9-16(15-6-3-12-22-15)23(20,21)13-11-18/h3,6,12,14,16H,1-2,4-5,7-11,13H2
InChIKeyDUUVLDBVHJLGBS-UHFFFAOYSA-N
XLogP3.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 119104306
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191599
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
CID 121191356
[(1S)-cyclohex-3-en-1-yl]-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357536

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (CID 121191360) is 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is O=C(CCC1CCCC1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is DUUVLDBVHJLGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c19-17(8-7-14-4-1-2-5-14)18-10-9-16(15-6-3-12-22-15)23(20,21)13-11-18/h3,6,12,14,16H,1-2,4-5,7-11,13H2.
What are the key properties of 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 355.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 121191360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).